Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

Umberto Raucci, Valerio Rizzi, and Michele Parrinello

J. Phys. Chem. Lett. 2022, 13, 6, 1424–1430

This repository contains:

1. the code necessary to compute the maximum eigenvalue of the adjacency matrix used as collective variable in the discovery simulations
2. input file to reproduce the simulations reported in the paper

Requirements

• Pytorch and LibTorch
• PLUMED2

To import the model from Pytorch to PLUMED we have used the interface developed by Luigi Bonati and available here

Contact

If you have comments or questions please send an email to umbertoraucci [at] yahoo it